Related papers: Thermodynamic properties for metal oxides from fir…
Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…
Infrared spectroscopy is key to elucidate molecular structures, monitor reactions and observe conformational changes, while providing information on both structural and dynamical properties. This makes the accurate prediction of infrared…
Structural phase transitions as a function of temperature dictate the structure--functionality relationships in many technologically important materials. Harmonic Hamiltonians have proven successful in predicting the vibrational properties…
The holographic dual of a finite-temperature gauge theory with a small number of flavours typically contains D-brane probes in a black hole background. We have recently shown that these systems undergo a first order phase transition…
Water is a unique solvent with many remarkable properties. An example is its exceptionally high heat capacity, which plays an important role in storing and transporting thermal energy, with implications for many processes from regulating…
The thermal properties of silver are calculated within the quasi-harmonic approximation, by using phonon dispersions from density-functional perturbation theory, and the pseudopotential plane-wave method. The resulting free energy provides…
A recent paper by Zaghoo et al. presents optical data at high-pressure and high-temperature and interprets the data as evidence for a first-order phase transition to metallic hydrogen during heating. Here we argue that the presented data…
We put together a first-principles equation of state (FPEOS) database for matter at extreme conditions by combining results from path integral Monte Carlo and density functional molecular dynamics simulations of the elements H, He, B, C, N,…
The electronic, the thermal, and the optical properties of hexagonal MgX monolayers (where X=C, N, and O) are investigated via first principles studies. Ab-initio molecular dynamic, AIMD, simulations using NVT ensembles are performed to…
Materials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often governed by the interplay between competing phases, as thermodynamic…
The thermodynamics properties of the wurtzite and zinc-blende \InGaN alloys are calculated using first-principles density-functional calculations. Special quasi-random structures are used to describe the disordered alloys, for $x= 1/4,…
Recently, some of us developed a novel model glass-forming liquid with k extra interactions with pseudo neighbours to each liquid particle over and above the regular interactions with its neighbours. Analysis of the structure and dynamics…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
The thermodynamic description of the (LiF, NaF, KF, CrF2)-CrF3 systems has been revisited, aiming for a better understanding of the effects of Cr on the FLiNaK molten salt. First-principles calculations based on density functional theory…
Transition metal oxides are considered promising thermoelectric materials for harvesting high-temperature waste heat due to their stability, abundance and low toxicity. Despite their typically strong ionic character, they can exhibit…
The density-functional theory proves that an ion-electron mixture can be treated as a one-component liquid interacting only via a {\it pairwise} interaction in the evaluation of the ion-ion radial distribution function (RDF), and provides a…
This work proposes an extension of phase change and latent heat models for the simulation of metal powder bed fusion additive manufacturing processes on the macroscale and compares different models with respect to accuracy and numerical…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
We investigate the melting behavior of calcium oxide (CaO) under extreme conditions, a problem that remains poorly constrained due to experimental limitations despite its relevance for geophysical and technological applications. We develop…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…